1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene

C21H28O — CID 59132679

IUPAC1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
SMILESCCCCOc1ccc(C)cc1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H28O/c1-5-6-13-22-21-12-7-17(4)15-20(21)19-10-8-18(9-11-19)14-16(2)3/h7-12,15-16H,5-6,13-14H2,1-4H3
InChIKeyRZJSHZWCECBFQT-UHFFFAOYSA-N
MW296.45 g/mol
LogP6.04
Rot. Bonds7

About 1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene

1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene (PubChem CID 59132679) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
PubChem CID59132679
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
SMILESCCCCOc1ccc(C)cc1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H28O/c1-5-6-13-22-21-12-7-17(4)15-20(21)19-10-8-18(9-11-19)14-16(2)3/h7-12,15-16H,5-6,13-14H2,1-4H3
InChIKeyRZJSHZWCECBFQT-UHFFFAOYSA-N
XLogP6.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-methyl-2-methylsulfanylbenzene
CID 22950612
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
(1R)-1-(2-butoxy-4-methylphenyl)ethanamine
CID 63639629
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
7-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]-1-butyl-1,2,3,4-tetrahydronaphthalene;ethane
CID 143541198
[4-methoxy-3-[4-(2-methylpropyl)phenyl]phenyl]methanamine
CID 172652225
fluoro-[2-(4-methylphenyl)-4-(2-methylpropyl)phenoxy]phosphinic acid
CID 173048875
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593
1-(2-butoxy-5-methylphenyl)-N-ethylethanamine
CID 43505150
(3S)-3-[4-[[4-(2-butoxy-5-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methyltetrazol-5-yl)propanoic acid
CID 15604429
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139
2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
CID 58140915

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene?
The IUPAC name of 1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene (CID 59132679) is 1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene.
What is the SMILES notation for 1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene?
The canonical SMILES for 1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene is CCCCOc1ccc(C)cc1-c1ccc(CC(C)C)cc1.
What is the InChIKey of 1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene?
The InChIKey is RZJSHZWCECBFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-5-6-13-22-21-12-7-17(4)15-20(21)19-10-8-18(9-11-19)14-16(2)3/h7-12,15-16H,5-6,13-14H2,1-4H3.
What are the key properties of 1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene?
1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene has a molecular weight of 296.45 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene is sourced from PubChem (CID 59132679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).